(2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid

C25H19N3O5 — CID 58718090

IUPAC(2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)O)c1cc2ccccc2cn1
InChIInChI=1S/C25H19N3O5/c29-24(22-14-19-4-1-2-5-20(19)15-26-22)27-23(25(30)31)12-16-8-10-17(11-9-16)18-6-3-7-21(13-18)28(32)33/h1-11,13-15,23H,12H2,(H,27,29)(H,30,31)/t23-/m0/s1
InChIKeyQLXPVCQJEALPFP-QHCPKHFHSA-N
MW441.44 g/mol
LogP4.24
Rot. Bonds7

About (2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid

(2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid (PubChem CID 58718090) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is (2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid
PubChem CID58718090
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name(2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)O)c1cc2ccccc2cn1
InChIInChI=1S/C25H19N3O5/c29-24(22-14-19-4-1-2-5-20(19)15-26-22)27-23(25(30)31)12-16-8-10-17(11-9-16)18-6-3-7-21(13-18)28(32)33/h1-11,13-15,23H,12H2,(H,27,29)(H,30,31)/t23-/m0/s1
InChIKeyQLXPVCQJEALPFP-QHCPKHFHSA-N
XLogP4.24
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58718071
methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 58717845
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 139981275
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate
CID 70339997
(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717530
2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid
CID 23908964
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 62958073
(2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717714
2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 171320846
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid (CID 58718090) is (2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)O)c1cc2ccccc2cn1.
What is the InChIKey of (2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid?
The InChIKey is QLXPVCQJEALPFP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H19N3O5/c29-24(22-14-19-4-1-2-5-20(19)15-26-22)27-23(25(30)31)12-16-8-10-17(11-9-16)18-6-3-7-21(13-18)28(32)33/h1-11,13-15,23H,12H2,(H,27,29)(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid?
(2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid has a molecular weight of 441.44 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid is sourced from PubChem (CID 58718090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).